2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C21H15FN6S — CID 176709706

IUPAC2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2cccnc2)nc(N2CC(F)C2)c(C#N)c1-c1ccccn1
InChIInChI=1S/C21H15FN6S/c22-15-11-28(12-15)20-16(8-23)19(18-5-1-2-7-26-18)17(9-24)21(27-20)29-13-14-4-3-6-25-10-14/h1-7,10,15H,11-13H2
InChIKeyCRPUMMKUZPMSSR-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.73
Rot. Bonds5

About 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709706) has the molecular formula C21H15FN6S and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709706
Molecular FormulaC21H15FN6S
Molecular Weight402.46 g/mol
Exact Mass402.11
IUPAC Name2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2cccnc2)nc(N2CC(F)C2)c(C#N)c1-c1ccccn1
InChIInChI=1S/C21H15FN6S/c22-15-11-28(12-15)20-16(8-23)19(18-5-1-2-7-26-18)17(9-24)21(27-20)29-13-14-4-3-6-25-10-14/h1-7,10,15H,11-13H2
InChIKeyCRPUMMKUZPMSSR-UHFFFAOYSA-N
XLogP3.73
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709706) is 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(SCc2cccnc2)nc(N2CC(F)C2)c(C#N)c1-c1ccccn1.
What is the InChIKey of 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is CRPUMMKUZPMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6S/c22-15-11-28(12-15)20-16(8-23)19(18-5-1-2-7-26-18)17(9-24)21(27-20)29-13-14-4-3-6-25-10-14/h1-7,10,15H,11-13H2.
What are the key properties of 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).